Orientation
cli_minimize_box()
¶
Command-line interface for rotating protein to minimize box volume.
minimize_box(positions)
¶
Rotate system to minimize box size.
PARAMETER | DESCRIPTION |
---|---|
positions
|
Cartesian coordinates of system.
TYPE:
|
RETURNS | DESCRIPTION |
---|---|
NDArray[float64]
|
Optimized positions with minimal box size. |
rotate_positions(positions, rotation_v)
¶
run_minimize_box(pdb_path, output_path=None)
¶
volume_objective_f(rotation_v, positions)
¶
Objective function that returns box volume